Predicted ionization efficiencies vs experimental response factors of calibration compounds (regression line and 10-times error lines)
In the file of calibration compounds and their SMILES: 43 compounds (in analysis file found 42)
Compound “PFPeDA” present in SMILES file but not found in analysis file
Changed the name of following compound that did not match in SMILES and analysis file:
“9Cl-PF3ONS (F-35B)” –> “9Cl-PF3ONS”
took out “MeFOSE” and “EtFOSE” from the calibration compounds as they did not have retention time values
Compounds “PFNS”, “PFHpS” and “PFPeS” (up left on the plot) seemed to have lower areas compared to areas of other calibration compounds. Are they known to have low ionization efficiencies? I left them out from the regression line calculation right now.
(both graphs are interactive - hover over points or double-click a compound in the legend to see respective graph for the compound)